2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2008, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
39 #include "wallcycle.h"
47 #include "gromacs/mdtypes/commrec.h"
48 #include "gromacs/timing/cyclecounter.h"
49 #include "gromacs/timing/gpu_timing.h"
50 #include "gromacs/timing/wallcyclereporting.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/gmxassert.h"
53 #include "gromacs/utility/gmxmpi.h"
54 #include "gromacs/utility/logger.h"
55 #include "gromacs/utility/smalloc.h"
56 #include "gromacs/utility/snprintf.h"
58 static const bool useCycleSubcounters = GMX_CYCLE_SUBCOUNTERS;
60 /* DEBUG_WCYCLE adds consistency checking for the counters.
61 * It checks if you stop a counter different from the last
62 * one that was opened and if you do nest too deep.
64 /* #define DEBUG_WCYCLE */
67 #include "gromacs/utility/fatalerror.h"
77 typedef struct gmx_wallcycle
80 /* did we detect one or more invalid cycle counts */
81 gmx_bool haveInvalidCount;
82 /* variables for testing/debugging */
88 int counterlist[DEPTH_MAX];
92 gmx_cycles_t cycle_prev;
93 gmx_int64_t reset_counters;
95 MPI_Comm mpi_comm_mygroup;
100 /* Each name should not exceed 19 printing characters
101 (ie. terminating null can be twentieth) */
102 static const char *wcn[ewcNR] =
104 "Run", "Step", "PP during PME", "Domain decomp.", "DD comm. load",
105 "DD comm. bounds", "Vsite constr.", "Send X to PME", "Neighbor search", "Launch GPU ops.",
106 "Comm. coord.", "Born radii", "Force", "Wait + Comm. F", "PME mesh",
107 "PME redist. X/F", "PME spread", "PME gather", "PME 3D-FFT", "PME 3D-FFT Comm.", "PME solve LJ", "PME solve Elec",
108 "PME wait for PP", "Wait + Recv. PME F", "Wait PME GPU spread", "Wait PME GPU gather", "Wait GPU NB nonloc.", "Wait GPU NB local", "NB X/F buffer ops.",
109 "Vsite spread", "COM pull force",
110 "Write traj.", "Update", "Constraints", "Comm. energies",
111 "Enforced rotation", "Add rot. forces", "Position swapping", "IMD", "Test"
114 static const char *wcsn[ewcsNR] =
116 "DD redist.", "DD NS grid + sort", "DD setup comm.",
117 "DD make top.", "DD make constr.", "DD top. other",
118 "NS grid local", "NS grid non-loc.", "NS search local", "NS search non-loc.",
122 "Listed buffer ops.",
125 "Launch NB GPU tasks",
126 "Ewald F correction",
131 /* PME GPU timing events' names - correspond to the enum in the gpu_timing.h */
132 static const char *PMEStageNames[] =
143 gmx_bool wallcycle_have_counter(void)
145 return gmx_cycles_have_counter();
148 gmx_wallcycle_t wallcycle_init(FILE *fplog, int resetstep, t_commrec gmx_unused *cr)
153 if (!wallcycle_have_counter())
160 wc->haveInvalidCount = FALSE;
161 wc->wc_barrier = FALSE;
162 wc->wcc_all = nullptr;
165 wc->reset_counters = resetstep;
168 if (PAR(cr) && getenv("GMX_CYCLE_BARRIER") != nullptr)
172 fprintf(fplog, "\nWill call MPI_Barrier before each cycle start/stop call\n\n");
174 wc->wc_barrier = TRUE;
175 wc->mpi_comm_mygroup = cr->mpi_comm_mygroup;
179 snew(wc->wcc, ewcNR);
180 if (getenv("GMX_CYCLE_ALL") != nullptr)
184 fprintf(fplog, "\nWill time all the code during the run\n\n");
186 snew(wc->wcc_all, ewcNR*ewcNR);
189 if (useCycleSubcounters)
191 snew(wc->wcsc, ewcsNR);
201 /* TODO: Should be called from finish_run() or runner()
202 void wallcycle_destroy(gmx_wallcycle_t wc)
209 if (wc->wcc != nullptr)
213 if (wc->wcc_all != nullptr)
217 if (wc->wcsc != nullptr)
225 static void wallcycle_all_start(gmx_wallcycle_t wc, int ewc, gmx_cycles_t cycle)
228 wc->cycle_prev = cycle;
231 static void wallcycle_all_stop(gmx_wallcycle_t wc, int ewc, gmx_cycles_t cycle)
233 wc->wcc_all[wc->ewc_prev*ewcNR+ewc].n += 1;
234 wc->wcc_all[wc->ewc_prev*ewcNR+ewc].c += cycle - wc->cycle_prev;
239 static void debug_start_check(gmx_wallcycle_t wc, int ewc)
241 /* fprintf(stderr,"wcycle_start depth %d, %s\n",wc->count_depth,wcn[ewc]); */
243 if (wc->count_depth < 0 || wc->count_depth >= DEPTH_MAX)
245 gmx_fatal(FARGS, "wallcycle counter depth out of range: %d",
248 wc->counterlist[wc->count_depth] = ewc;
252 static void debug_stop_check(gmx_wallcycle_t wc, int ewc)
256 /* fprintf(stderr,"wcycle_stop depth %d, %s\n",wc->count_depth,wcn[ewc]); */
258 if (wc->count_depth < 0)
260 gmx_fatal(FARGS, "wallcycle counter depth out of range when stopping %s: %d", wcn[ewc], wc->count_depth);
262 if (wc->counterlist[wc->count_depth] != ewc)
264 gmx_fatal(FARGS, "wallcycle mismatch at stop, start %s, stop %s",
265 wcn[wc->counterlist[wc->count_depth]], wcn[ewc]);
270 void wallcycle_start(gmx_wallcycle_t wc, int ewc)
282 MPI_Barrier(wc->mpi_comm_mygroup);
287 debug_start_check(wc, ewc);
290 cycle = gmx_cycles_read();
291 wc->wcc[ewc].start = cycle;
292 if (wc->wcc_all != nullptr)
297 wallcycle_all_start(wc, ewc, cycle);
299 else if (wc->wc_depth == 3)
301 wallcycle_all_stop(wc, ewc, cycle);
306 void wallcycle_start_nocount(gmx_wallcycle_t wc, int ewc)
313 wallcycle_start(wc, ewc);
317 double wallcycle_stop(gmx_wallcycle_t wc, int ewc)
319 gmx_cycles_t cycle, last;
329 MPI_Barrier(wc->mpi_comm_mygroup);
334 debug_stop_check(wc, ewc);
337 /* When processes or threads migrate between cores, the cycle counting
338 * can get messed up if the cycle counter on different cores are not
339 * synchronized. When this happens we expect both large negative and
340 * positive cycle differences. We can detect negative cycle differences.
341 * Detecting too large positive counts if difficult, since count can be
342 * large, especially for ewcRUN. If we detect a negative count,
343 * we will not print the cycle accounting table.
345 cycle = gmx_cycles_read();
346 if (cycle >= wc->wcc[ewc].start)
348 last = cycle - wc->wcc[ewc].start;
353 wc->haveInvalidCount = TRUE;
355 wc->wcc[ewc].c += last;
362 wallcycle_all_stop(wc, ewc, cycle);
364 else if (wc->wc_depth == 2)
366 wallcycle_all_start(wc, ewc, cycle);
373 void wallcycle_get(gmx_wallcycle_t wc, int ewc, int *n, double *c)
376 *c = static_cast<double>(wc->wcc[ewc].c);
379 void wallcycle_reset_all(gmx_wallcycle_t wc)
388 for (i = 0; i < ewcNR; i++)
393 wc->haveInvalidCount = FALSE;
397 for (i = 0; i < ewcNR*ewcNR; i++)
399 wc->wcc_all[i].n = 0;
400 wc->wcc_all[i].c = 0;
405 for (i = 0; i < ewcsNR; i++)
413 static gmx_bool is_pme_counter(int ewc)
415 return (ewc >= ewcPMEMESH && ewc <= ewcPMEWAITCOMM);
418 static gmx_bool is_pme_subcounter(int ewc)
420 return (ewc >= ewcPME_REDISTXF && ewc < ewcPMEWAITCOMM);
423 /* Subtract counter ewc_sub timed inside a timing block for ewc_main */
424 static void subtract_cycles(wallcc_t *wcc, int ewc_main, int ewc_sub)
426 if (wcc[ewc_sub].n > 0)
428 if (wcc[ewc_main].c >= wcc[ewc_sub].c)
430 wcc[ewc_main].c -= wcc[ewc_sub].c;
434 /* Something is wrong with the cycle counting */
440 void wallcycle_scale_by_num_threads(gmx_wallcycle_t wc, bool isPmeRank, int nthreads_pp, int nthreads_pme)
447 for (int i = 0; i < ewcNR; i++)
449 if (is_pme_counter(i) || (i == ewcRUN && isPmeRank))
451 wc->wcc[i].c *= nthreads_pme;
455 for (int j = 0; j < ewcNR; j++)
457 wc->wcc_all[i*ewcNR+j].c *= nthreads_pme;
463 wc->wcc[i].c *= nthreads_pp;
467 for (int j = 0; j < ewcNR; j++)
469 wc->wcc_all[i*ewcNR+j].c *= nthreads_pp;
474 if (useCycleSubcounters && wc->wcsc && !isPmeRank)
476 for (int i = 0; i < ewcsNR; i++)
478 wc->wcsc[i].c *= nthreads_pp;
483 /* TODO Make an object for this function to return, containing some
484 * vectors of something like wallcc_t for the summed wcc, wcc_all and
485 * wcsc, AND the original wcc for rank 0.
487 * The GPU timing is reported only for rank 0, so we want to preserve
488 * the original wcycle on that rank. Rank 0 also reports the global
489 * counts before that, so needs something to contain the global data
490 * without over-writing the rank-0 data. The current implementation
491 * uses cycles_sum to manage this, which works OK now because wcsc and
492 * wcc_all are unused by the GPU reporting, but it is not satisfactory
493 * for the future. Also, there's no need for MPI_Allreduce, since
494 * only MASTERRANK uses any of the results. */
495 WallcycleCounts wallcycle_sum(t_commrec *cr, gmx_wallcycle_t wc)
497 WallcycleCounts cycles_sum;
499 double cycles[ewcNR+ewcsNR];
501 double cycles_n[ewcNR+ewcsNR+1];
508 /* Default construction of std::array of non-class T can leave
509 the values indeterminate, just like a C array, and icc
517 subtract_cycles(wcc, ewcDOMDEC, ewcDDCOMMLOAD);
518 subtract_cycles(wcc, ewcDOMDEC, ewcDDCOMMBOUND);
520 subtract_cycles(wcc, ewcPME_FFT, ewcPME_FFTCOMM);
522 if (cr->npmenodes == 0)
524 /* All nodes do PME (or no PME at all) */
525 subtract_cycles(wcc, ewcFORCE, ewcPMEMESH);
529 /* The are PME-only nodes */
530 if (wcc[ewcPMEMESH].n > 0)
532 /* This must be a PME only node, calculate the Wait + Comm. time */
533 GMX_ASSERT(wcc[ewcRUN].c >= wcc[ewcPMEMESH].c, "Total run ticks must be greater than PME-only ticks");
534 wcc[ewcPMEWAITCOMM].c = wcc[ewcRUN].c - wcc[ewcPMEMESH].c;
538 /* Store the cycles in a double buffer for summing */
539 for (i = 0; i < ewcNR; i++)
542 cycles_n[i] = static_cast<double>(wcc[i].n);
544 cycles[i] = static_cast<double>(wcc[i].c);
549 for (i = 0; i < ewcsNR; i++)
552 cycles_n[ewcNR+i] = static_cast<double>(wc->wcsc[i].n);
554 cycles[ewcNR+i] = static_cast<double>(wc->wcsc[i].c);
562 double buf[ewcNR+ewcsNR+1];
564 // TODO this code is used only at the end of the run, so we
565 // can just do a simple reduce of haveInvalidCount in
566 // wallcycle_print, and avoid bugs
567 cycles_n[nsum] = (wc->haveInvalidCount > 0 ? 1 : 0);
568 // TODO Use MPI_Reduce
569 MPI_Allreduce(cycles_n, buf, nsum + 1, MPI_DOUBLE, MPI_MAX,
571 for (i = 0; i < ewcNR; i++)
573 wcc[i].n = static_cast<int>(buf[i] + 0.5);
575 wc->haveInvalidCount = (buf[nsum] > 0);
578 for (i = 0; i < ewcsNR; i++)
580 wc->wcsc[i].n = static_cast<int>(buf[ewcNR+i] + 0.5);
584 // TODO Use MPI_Reduce
585 MPI_Allreduce(cycles, cycles_sum.data(), nsum, MPI_DOUBLE, MPI_SUM,
588 if (wc->wcc_all != nullptr)
590 double *buf_all, *cyc_all;
592 snew(cyc_all, ewcNR*ewcNR);
593 snew(buf_all, ewcNR*ewcNR);
594 for (i = 0; i < ewcNR*ewcNR; i++)
596 cyc_all[i] = wc->wcc_all[i].c;
598 // TODO Use MPI_Reduce
599 MPI_Allreduce(cyc_all, buf_all, ewcNR*ewcNR, MPI_DOUBLE, MPI_SUM,
601 for (i = 0; i < ewcNR*ewcNR; i++)
603 wc->wcc_all[i].c = static_cast<gmx_cycles_t>(buf_all[i]);
612 for (i = 0; i < nsum; i++)
614 cycles_sum[i] = cycles[i];
621 static void print_cycles(FILE *fplog, double c2t, const char *name,
622 int nnodes, int nthreads,
623 int ncalls, double c_sum, double tot)
625 char nnodes_str[STRLEN];
626 char nthreads_str[STRLEN];
627 char ncalls_str[STRLEN];
629 double percentage = (tot > 0.) ? (100. * c_sum / tot) : 0.;
635 snprintf(ncalls_str, sizeof(ncalls_str), "%10d", ncalls);
638 snprintf(nnodes_str, sizeof(nnodes_str), "N/A");
642 snprintf(nnodes_str, sizeof(nnodes_str), "%4d", nnodes);
646 snprintf(nthreads_str, sizeof(nthreads_str), "N/A");
650 snprintf(nthreads_str, sizeof(nthreads_str), "%4d", nthreads);
659 /* Convert the cycle count to wallclock time for this task */
662 fprintf(fplog, " %-19.19s %4s %4s %10s %10.3f %14.3f %5.1f\n",
663 name, nnodes_str, nthreads_str, ncalls_str, wallt,
664 c_sum*1e-9, percentage);
668 static void print_gputimes(FILE *fplog, const char *name,
669 int n, double t, double tot_t)
676 snprintf(num, sizeof(num), "%10d", n);
677 snprintf(avg_perf, sizeof(avg_perf), "%10.3f", t/n);
682 sprintf(avg_perf, " ");
684 if (t != tot_t && tot_t > 0)
686 fprintf(fplog, " %-29s %10s%12.3f %s %5.1f\n",
687 name, num, t/1000, avg_perf, 100 * t/tot_t);
691 fprintf(fplog, " %-29s %10s%12.3f %s %5.1f\n",
692 name, "", t/1000, avg_perf, 100.0);
696 static void print_header(FILE *fplog, int nrank_pp, int nth_pp, int nrank_pme, int nth_pme)
698 int nrank_tot = nrank_pp + nrank_pme;
701 fprintf(fplog, "On %d MPI rank%s", nrank_tot, nrank_tot == 1 ? "" : "s");
704 fprintf(fplog, ", each using %d OpenMP threads", nth_pp);
706 /* Don't report doing PP+PME, because we can't tell here if
707 * this is RF, etc. */
711 fprintf(fplog, "On %d MPI rank%s doing PP", nrank_pp, nrank_pp == 1 ? "" : "s");
714 fprintf(fplog, ",%s using %d OpenMP threads", nrank_pp > 1 ? " each" : "", nth_pp);
716 fprintf(fplog, ", and\non %d MPI rank%s doing PME", nrank_pme, nrank_pme == 1 ? "" : "s");
719 fprintf(fplog, ",%s using %d OpenMP threads", nrank_pme > 1 ? " each" : "", nth_pme);
723 fprintf(fplog, "\n\n");
724 fprintf(fplog, " Computing: Num Num Call Wall time Giga-Cycles\n");
725 fprintf(fplog, " Ranks Threads Count (s) total sum %%\n");
729 void wallcycle_print(FILE *fplog, const gmx::MDLogger &mdlog, int nnodes, int npme,
730 int nth_pp, int nth_pme, double realtime,
731 gmx_wallcycle_t wc, const WallcycleCounts &cyc_sum,
732 const gmx_wallclock_gpu_nbnxn_t *gpu_nbnxn_t,
733 const gmx_wallclock_gpu_pme_t *gpu_pme_t)
735 double tot, tot_for_pp, tot_for_rest, tot_cpu_overlap, gpu_cpu_ratio;
736 double c2t, c2t_pp, c2t_pme = 0;
737 int i, j, npp, nth_tot;
739 const char *hline = "-----------------------------------------------------------------------------";
746 GMX_ASSERT(nth_pp > 0, "Number of particle-particle threads must be >0");
747 GMX_ASSERT(nth_pme > 0, "Number of PME threads must be >0");
748 GMX_ASSERT(nnodes > 0, "Number of nodes must be >0");
749 GMX_ASSERT(npme >= 0, "Number of PME nodes cannot be negative");
751 /* npme is the number of PME-only ranks used, and we always do PP work */
752 GMX_ASSERT(npp > 0, "Number of particle-particle nodes must be >0");
754 nth_tot = npp*nth_pp + npme*nth_pme;
756 /* When using PME-only nodes, the next line is valid for both
757 PP-only and PME-only nodes because they started ewcRUN at the
759 tot = cyc_sum[ewcRUN];
764 /* TODO This is heavy handed, but until someone reworks the
765 code so that it is provably robust with respect to
766 non-positive values for all possible timer and cycle
767 counters, there is less value gained from printing whatever
768 timing data might still be sensible for some non-Jenkins
769 run, than is lost from diagnosing Jenkins FP exceptions on
770 runs about whose execution time we don't care. */
771 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
772 "WARNING: A total of %f CPU cycles was recorded, so mdrun cannot print a time accounting",
777 if (wc->haveInvalidCount)
779 GMX_LOG(mdlog.warning).asParagraph().appendText("NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting.");
784 /* Conversion factor from cycles to seconds */
786 c2t_pp = c2t * nth_tot / static_cast<double>(npp*nth_pp);
789 c2t_pme = c2t * nth_tot / static_cast<double>(npme*nth_pme);
796 fprintf(fplog, "\n R E A L C Y C L E A N D T I M E A C C O U N T I N G\n\n");
798 print_header(fplog, npp, nth_pp, npme, nth_pme);
800 fprintf(fplog, "%s\n", hline);
801 for (i = ewcPPDURINGPME+1; i < ewcNR; i++)
803 if (is_pme_subcounter(i))
805 /* Do not count these at all */
807 else if (npme > 0 && is_pme_counter(i))
809 /* Print timing information for PME-only nodes, but add an
810 * asterisk so the reader of the table can know that the
811 * walltimes are not meant to add up. The asterisk still
812 * fits in the required maximum of 19 characters. */
814 snprintf(buffer, STRLEN, "%s *", wcn[i]);
815 print_cycles(fplog, c2t_pme, buffer,
817 wc->wcc[i].n, cyc_sum[i], tot);
821 /* Print timing information when it is for a PP or PP+PME
823 print_cycles(fplog, c2t_pp, wcn[i],
825 wc->wcc[i].n, cyc_sum[i], tot);
826 tot_for_pp += cyc_sum[i];
829 if (wc->wcc_all != nullptr)
831 for (i = 0; i < ewcNR; i++)
833 for (j = 0; j < ewcNR; j++)
835 snprintf(buf, 20, "%-9.9s %-9.9s", wcn[i], wcn[j]);
836 print_cycles(fplog, c2t_pp, buf,
838 wc->wcc_all[i*ewcNR+j].n,
839 wc->wcc_all[i*ewcNR+j].c,
844 tot_for_rest = tot * npp * nth_pp / static_cast<double>(nth_tot);
845 print_cycles(fplog, c2t_pp, "Rest",
847 -1, tot_for_rest - tot_for_pp, tot);
848 fprintf(fplog, "%s\n", hline);
849 print_cycles(fplog, c2t, "Total",
852 fprintf(fplog, "%s\n", hline);
857 "(*) Note that with separate PME ranks, the walltime column actually sums to\n"
858 " twice the total reported, but the cycle count total and %% are correct.\n"
862 if (wc->wcc[ewcPMEMESH].n > 0)
864 fprintf(fplog, " Breakdown of PME mesh computation\n");
865 fprintf(fplog, "%s\n", hline);
866 for (i = ewcPPDURINGPME+1; i < ewcNR; i++)
868 if (is_pme_subcounter(i))
870 print_cycles(fplog, npme > 0 ? c2t_pme : c2t_pp, wcn[i],
871 npme > 0 ? npme : npp, nth_pme,
872 wc->wcc[i].n, cyc_sum[i], tot);
875 fprintf(fplog, "%s\n", hline);
878 if (useCycleSubcounters && wc->wcsc)
880 fprintf(fplog, " Breakdown of PP computation\n");
881 fprintf(fplog, "%s\n", hline);
882 for (i = 0; i < ewcsNR; i++)
884 print_cycles(fplog, c2t_pp, wcsn[i],
886 wc->wcsc[i].n, cyc_sum[ewcNR+i], tot);
888 fprintf(fplog, "%s\n", hline);
891 /* print GPU timing summary */
892 double tot_gpu = 0.0;
895 for (size_t k = 0; k < gtPME_EVENT_COUNT; k++)
897 tot_gpu += gpu_pme_t->timing[k].t;
902 const char *k_log_str[2][2] = {
903 {"Nonbonded F kernel", "Nonbonded F+ene k."},
904 {"Nonbonded F+prune k.", "Nonbonded F+ene+prune k."}
906 tot_gpu += gpu_nbnxn_t->pl_h2d_t + gpu_nbnxn_t->nb_h2d_t + gpu_nbnxn_t->nb_d2h_t;
908 /* add up the kernel timings */
909 for (i = 0; i < 2; i++)
911 for (j = 0; j < 2; j++)
913 tot_gpu += gpu_nbnxn_t->ktime[i][j].t;
916 tot_gpu += gpu_nbnxn_t->pruneTime.t;
918 tot_cpu_overlap = wc->wcc[ewcFORCE].c;
919 if (wc->wcc[ewcPMEMESH].n > 0)
921 tot_cpu_overlap += wc->wcc[ewcPMEMESH].c;
923 tot_cpu_overlap *= realtime*1000/tot; /* convert s to ms */
925 fprintf(fplog, "\n GPU timings\n%s\n", hline);
926 fprintf(fplog, " Computing: Count Wall t (s) ms/step %c\n", '%');
927 fprintf(fplog, "%s\n", hline);
928 print_gputimes(fplog, "Pair list H2D",
929 gpu_nbnxn_t->pl_h2d_c, gpu_nbnxn_t->pl_h2d_t, tot_gpu);
930 print_gputimes(fplog, "X / q H2D",
931 gpu_nbnxn_t->nb_c, gpu_nbnxn_t->nb_h2d_t, tot_gpu);
933 for (i = 0; i < 2; i++)
935 for (j = 0; j < 2; j++)
937 if (gpu_nbnxn_t->ktime[i][j].c)
939 print_gputimes(fplog, k_log_str[i][j],
940 gpu_nbnxn_t->ktime[i][j].c, gpu_nbnxn_t->ktime[i][j].t, tot_gpu);
946 for (size_t k = 0; k < gtPME_EVENT_COUNT; k++)
948 if (gpu_pme_t->timing[k].c)
950 print_gputimes(fplog, PMEStageNames[k],
951 gpu_pme_t->timing[k].c,
952 gpu_pme_t->timing[k].t,
957 if (gpu_nbnxn_t->pruneTime.c)
959 print_gputimes(fplog, "Pruning kernel", gpu_nbnxn_t->pruneTime.c, gpu_nbnxn_t->pruneTime.t, tot_gpu);
961 print_gputimes(fplog, "F D2H", gpu_nbnxn_t->nb_c, gpu_nbnxn_t->nb_d2h_t, tot_gpu);
962 fprintf(fplog, "%s\n", hline);
963 print_gputimes(fplog, "Total ", gpu_nbnxn_t->nb_c, tot_gpu, tot_gpu);
964 fprintf(fplog, "%s\n", hline);
965 if (gpu_nbnxn_t->dynamicPruneTime.c)
967 /* We print the dynamic pruning kernel timings after a separator
968 * and avoid adding it to tot_gpu as this is not in the force
969 * overlap. We print the fraction as relative to the rest.
971 print_gputimes(fplog, "*Dynamic pruning", gpu_nbnxn_t->dynamicPruneTime.c, gpu_nbnxn_t->dynamicPruneTime.t, tot_gpu);
972 fprintf(fplog, "%s\n", hline);
974 gpu_cpu_ratio = tot_gpu/tot_cpu_overlap;
975 if (gpu_nbnxn_t->nb_c > 0 && wc->wcc[ewcFORCE].n > 0)
977 // FIXME the code below is not updated for PME on GPU
978 fprintf(fplog, "\nAverage per-step force GPU/CPU evaluation time ratio: %.3f ms/%.3f ms = %.3f\n",
979 tot_gpu/gpu_nbnxn_t->nb_c, tot_cpu_overlap/wc->wcc[ewcFORCE].n,
983 /* only print notes related to CPU-GPU load balance with PME */
984 if (wc->wcc[ewcPMEMESH].n > 0)
986 fprintf(fplog, "For optimal performance this ratio should be close to 1!\n");
988 /* print note if the imbalance is high with PME case in which
989 * CPU-GPU load balancing is possible */
990 if (gpu_cpu_ratio < 0.75 || gpu_cpu_ratio > 1.2)
992 /* Only the sim master calls this function, so always print to stderr */
993 if (gpu_cpu_ratio < 0.75)
997 /* The user could have used -notunepme,
998 * but we currently can't check that here.
1000 GMX_LOG(mdlog.warning).asParagraph().appendText(
1001 "NOTE: The GPU has >25% less load than the CPU. This imbalance causes\n"
1002 " performance loss. Maybe the domain decomposition limits the PME tuning.\n"
1003 " In that case, try setting the DD grid manually (-dd) or lowering -dds.");
1007 /* We should not end up here, unless the box is
1008 * too small for increasing the cut-off for PME tuning.
1010 GMX_LOG(mdlog.warning).asParagraph().appendText(
1011 "NOTE: The GPU has >25% less load than the CPU. This imbalance causes\n"
1012 " performance loss.");
1015 if (gpu_cpu_ratio > 1.2)
1017 GMX_LOG(mdlog.warning).asParagraph().appendText(
1018 "NOTE: The GPU has >20% more load than the CPU. This imbalance causes\n"
1019 " performance loss, consider using a shorter cut-off and a finer PME grid.");
1027 GMX_LOG(mdlog.warning).asParagraph().appendText(
1028 "MPI_Barrier was called before each cycle start/stop\n"
1029 "call, so timings are not those of real runs.");
1032 if (wc->wcc[ewcNB_XF_BUF_OPS].n > 0 &&
1033 (cyc_sum[ewcDOMDEC] > tot*0.1 ||
1034 cyc_sum[ewcNS] > tot*0.1))
1036 /* Only the sim master calls this function, so always print to stderr */
1037 if (wc->wcc[ewcDOMDEC].n == 0)
1039 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
1040 "NOTE: %d %% of the run time was spent in pair search,\n"
1041 " you might want to increase nstlist (this has no effect on accuracy)\n",
1042 (int)(100*cyc_sum[ewcNS]/tot+0.5));
1046 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
1047 "NOTE: %d %% of the run time was spent in domain decomposition,\n"
1048 " %d %% of the run time was spent in pair search,\n"
1049 " you might want to increase nstlist (this has no effect on accuracy)\n",
1050 (int)(100*cyc_sum[ewcDOMDEC]/tot+0.5),
1051 (int)(100*cyc_sum[ewcNS]/tot+0.5));
1055 if (cyc_sum[ewcMoveE] > tot*0.05)
1057 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
1058 "NOTE: %d %% of the run time was spent communicating energies,\n"
1059 " you might want to use the -gcom option of mdrun\n",
1060 (int)(100*cyc_sum[ewcMoveE]/tot+0.5));
1064 extern gmx_int64_t wcycle_get_reset_counters(gmx_wallcycle_t wc)
1071 return wc->reset_counters;
1074 extern void wcycle_set_reset_counters(gmx_wallcycle_t wc, gmx_int64_t reset_counters)
1081 wc->reset_counters = reset_counters;
1084 void wallcycle_sub_start(gmx_wallcycle_t wc, int ewcs)
1086 if (useCycleSubcounters && wc != nullptr)
1088 wc->wcsc[ewcs].start = gmx_cycles_read();
1092 void wallcycle_sub_start_nocount(gmx_wallcycle_t wc, int ewcs)
1094 if (useCycleSubcounters && wc != nullptr)
1096 wallcycle_sub_start(wc, ewcs);
1101 void wallcycle_sub_stop(gmx_wallcycle_t wc, int ewcs)
1103 if (useCycleSubcounters && wc != nullptr)
1105 wc->wcsc[ewcs].c += gmx_cycles_read() - wc->wcsc[ewcs].start;